Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8140. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 23-May-2018 ****************************************** %chk=H:\3rdyearlab\Ethane\rf116_ethane_opt_frequency.chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------------- Ethane Frequency Analysis ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.76478 0. 0. C 0.76478 0. 0. H -1.16418 0.28502 -0.97902 H -1.16417 -0.99037 0.24267 H -1.16418 0.70535 0.73635 H 1.16418 -0.285 0.97903 H 1.16418 -0.70536 -0.73633 H 1.16417 0.99037 -0.2427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.764775 -0.000001 0.000000 2 6 0 0.764775 0.000001 0.000000 3 1 0 -1.164179 0.285021 -0.979020 4 1 0 -1.164170 -0.990371 0.242674 5 1 0 -1.164178 0.705345 0.736348 6 1 0 1.164178 -0.284997 0.979028 7 1 0 1.164179 -0.705363 -0.736330 8 1 0 1.164171 0.990365 -0.242698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529550 0.000000 3 H 1.095099 2.181875 0.000000 4 H 1.095098 2.181870 1.766115 0.000000 5 H 1.095100 2.181875 1.766114 1.766116 0.000000 6 H 2.181875 1.095099 3.095177 2.541845 2.541833 7 H 2.181876 1.095100 2.541852 2.541828 3.095178 8 H 2.181871 1.095098 2.541829 3.095169 2.541845 6 7 8 6 H 0.000000 7 H 1.766115 0.000000 8 H 1.766115 1.766116 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017782 0.114583 -0.755934 2 6 0 -0.017782 -0.114583 0.755933 3 1 0 -0.983575 0.046161 -1.193935 4 1 0 0.416989 1.104550 -1.000554 5 1 0 0.647792 -0.627441 -1.257662 6 1 0 0.983579 -0.046185 1.193930 7 1 0 -0.647772 0.627456 1.257665 8 1 0 -0.417012 -1.104540 1.000556 --------------------------------------------------------------------- Rotational constants (GHZ): 80.3829642 19.9154958 19.9154899 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1419200712 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.18D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2587155. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -79.8387412590 A.U. after 10 cycles NFock= 10 Conv=0.74D-09 -V/T= 2.0108 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2557731. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 1.70D-15 3.70D-09 XBig12= 1.24D+01 1.85D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.70D-15 3.70D-09 XBig12= 2.17D-01 1.43D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.43D-04 9.31D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 4.05D-07 1.96D-04. 23 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 1.61D-10 4.14D-06. 6 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 3.51D-14 6.20D-08. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 125 with 27 vectors. Isotropic polarizability for W= 0.000000 23.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.17259 -10.17237 -0.74776 -0.61192 -0.42946 Alpha occ. eigenvalues -- -0.42946 -0.36326 -0.33912 -0.33912 Alpha virt. eigenvalues -- 0.10500 0.15617 0.16389 0.16389 0.19010 Alpha virt. eigenvalues -- 0.19010 0.24224 0.50788 0.53954 0.53955 Alpha virt. eigenvalues -- 0.61918 0.61918 0.66641 0.86636 0.86636 Alpha virt. eigenvalues -- 0.88174 0.89484 0.89484 0.95362 1.06487 Alpha virt. eigenvalues -- 1.32782 1.32782 1.44075 1.67853 1.67854 Alpha virt. eigenvalues -- 1.86152 2.05749 2.05793 2.06522 2.06523 Alpha virt. eigenvalues -- 2.08747 2.08747 2.26641 2.26641 2.33844 Alpha virt. eigenvalues -- 2.47976 2.47977 2.69026 2.77456 2.79948 Alpha virt. eigenvalues -- 2.79948 2.90626 2.90626 3.14656 3.23738 Alpha virt. eigenvalues -- 3.39702 3.39702 3.52139 3.52139 4.32121 Alpha virt. eigenvalues -- 4.57978 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.17259 -10.17237 -0.74776 -0.61192 -0.42946 1 1 C 1S 0.70195 0.70229 -0.14920 -0.13000 0.00000 2 2S 0.03495 0.03527 0.28619 0.25949 0.00000 3 2PX 0.00000 0.00000 -0.00137 0.00297 0.17867 4 2PY 0.00002 -0.00001 -0.00882 0.01911 0.25806 5 2PZ -0.00016 0.00005 0.05817 -0.12609 0.04332 6 3S -0.00874 -0.01486 0.23302 0.25230 -0.00001 7 3PX -0.00002 0.00005 -0.00023 0.00085 0.07717 8 3PY -0.00013 0.00033 -0.00149 0.00551 0.11145 9 3PZ 0.00084 -0.00218 0.00984 -0.03637 0.01870 10 4XX -0.00640 -0.00617 -0.00937 -0.00191 -0.00792 11 4YY -0.00640 -0.00617 -0.00911 -0.00225 0.00793 12 4ZZ -0.00675 -0.00611 0.00236 -0.01689 -0.00001 13 4XY 0.00000 0.00000 0.00005 -0.00006 0.00604 14 4XZ 0.00001 0.00000 -0.00032 0.00041 0.00017 15 4YZ 0.00006 -0.00001 -0.00205 0.00262 0.00076 16 2 C 1S 0.70212 -0.70212 -0.14920 0.13000 0.00000 17 2S 0.03495 -0.03526 0.28619 -0.25949 0.00000 18 2PX 0.00000 0.00000 0.00137 0.00297 0.17867 19 2PY -0.00002 -0.00001 0.00882 0.01911 0.25806 20 2PZ 0.00016 0.00005 -0.05817 -0.12609 0.04332 21 3S -0.00875 0.01486 0.23302 -0.25230 0.00001 22 3PX 0.00002 0.00005 0.00023 0.00085 0.07717 23 3PY 0.00013 0.00033 0.00149 0.00551 0.11145 24 3PZ -0.00084 -0.00218 -0.00984 -0.03637 0.01870 25 4XX -0.00640 0.00617 -0.00937 0.00191 0.00792 26 4YY -0.00641 0.00617 -0.00911 0.00225 -0.00793 27 4ZZ -0.00675 0.00611 0.00236 0.01689 0.00001 28 4XY 0.00000 0.00000 0.00005 0.00006 -0.00605 29 4XZ 0.00001 0.00000 -0.00032 -0.00041 -0.00017 30 4YZ 0.00006 0.00001 -0.00205 -0.00262 -0.00076 31 3 H 1S -0.00020 0.00001 0.08772 0.11978 -0.11895 32 2S 0.00191 0.00179 0.02269 0.05165 -0.09632 33 3PX -0.00011 -0.00017 0.00807 0.00934 -0.00292 34 3PY -0.00001 -0.00002 0.00045 0.00091 0.00449 35 3PZ -0.00001 -0.00004 0.00421 0.00222 -0.00266 36 4 H 1S -0.00020 0.00001 0.08772 0.11978 0.17449 37 2S 0.00191 0.00179 0.02269 0.05165 0.14129 38 3PX 0.00004 0.00007 -0.00324 -0.00366 -0.00036 39 3PY 0.00010 0.00016 -0.00810 -0.00891 -0.00444 40 3PZ 0.00001 -0.00001 0.00265 0.00043 0.00412 41 5 H 1S -0.00020 0.00001 0.08772 0.11978 -0.05555 42 2S 0.00191 0.00179 0.02269 0.05165 -0.04498 43 3PX 0.00007 0.00011 -0.00510 -0.00580 0.00518 44 3PY -0.00009 -0.00013 0.00589 0.00717 0.00269 45 3PZ -0.00001 -0.00005 0.00473 0.00282 -0.00100 46 6 H 1S -0.00020 -0.00001 0.08772 -0.11978 0.11894 47 2S 0.00191 -0.00179 0.02269 -0.05165 0.09631 48 3PX 0.00011 -0.00017 -0.00807 0.00934 -0.00292 49 3PY 0.00001 -0.00002 -0.00045 0.00091 0.00449 50 3PZ 0.00001 -0.00004 -0.00421 0.00222 -0.00266 51 7 H 1S -0.00020 -0.00001 0.08772 -0.11978 0.05555 52 2S 0.00191 -0.00179 0.02269 -0.05165 0.04498 53 3PX -0.00007 0.00011 0.00510 -0.00580 0.00518 54 3PY 0.00009 -0.00013 -0.00589 0.00717 0.00269 55 3PZ 0.00001 -0.00005 -0.00473 0.00282 -0.00100 56 8 H 1S -0.00020 -0.00001 0.08772 -0.11978 -0.17449 57 2S 0.00191 -0.00179 0.02269 -0.05165 -0.14129 58 3PX -0.00004 0.00007 0.00324 -0.00366 -0.00036 59 3PY -0.00010 0.00016 0.00810 -0.00891 -0.00444 60 3PZ -0.00001 -0.00001 -0.00265 0.00043 0.00412 6 7 8 9 10 O O O O V Eigenvalues -- -0.42946 -0.36326 -0.33912 -0.33912 0.10500 1 1 C 1S 0.00000 -0.01815 0.00000 0.00000 -0.09866 2 2S 0.00000 0.04232 0.00000 0.00000 0.12469 3 2PX 0.26156 -0.00957 0.09019 0.29936 0.00291 4 2PY -0.17761 -0.06163 0.29574 -0.09024 0.01877 5 2PZ -0.02077 0.40663 0.04695 -0.00663 -0.12386 6 3S -0.00001 0.05798 0.00000 0.00000 1.58847 7 3PX 0.11297 -0.00432 0.04050 0.13441 0.01142 8 3PY -0.07671 -0.02780 0.13279 -0.04052 0.07356 9 3PZ -0.00897 0.18343 0.02108 -0.00298 -0.48533 10 4XX -0.00515 -0.01018 -0.00826 -0.00961 -0.01365 11 4YY 0.00499 -0.00966 0.01307 0.00873 -0.01334 12 4ZZ 0.00016 0.01296 -0.00481 0.00089 0.00028 13 4XY -0.00894 0.00010 0.01317 -0.00696 0.00006 14 4XZ -0.00228 -0.00063 -0.00398 -0.02042 -0.00038 15 4YZ 0.00119 -0.00405 -0.01628 0.00712 -0.00244 16 2 C 1S 0.00000 -0.01815 0.00000 0.00000 -0.09866 17 2S 0.00000 0.04232 0.00000 0.00000 0.12469 18 2PX 0.26156 0.00956 -0.09019 -0.29936 -0.00291 19 2PY -0.17761 0.06163 -0.29574 0.09024 -0.01877 20 2PZ -0.02077 -0.40663 -0.04695 0.00663 0.12386 21 3S 0.00001 0.05798 0.00000 0.00000 1.58847 22 3PX 0.11297 0.00432 -0.04049 -0.13441 -0.01142 23 3PY -0.07671 0.02780 -0.13279 0.04052 -0.07356 24 3PZ -0.00897 -0.18343 -0.02108 0.00298 0.48533 25 4XX 0.00515 -0.01018 -0.00826 -0.00961 -0.01365 26 4YY -0.00499 -0.00966 0.01307 0.00873 -0.01334 27 4ZZ -0.00016 0.01296 -0.00481 0.00089 0.00028 28 4XY 0.00894 0.00010 0.01317 -0.00696 0.00006 29 4XZ 0.00228 -0.00063 -0.00398 -0.02042 -0.00038 30 4YZ -0.00119 -0.00405 -0.01628 0.00712 -0.00244 31 3 H 1S -0.13281 -0.08232 -0.08911 -0.19755 -0.01230 32 2S -0.10754 -0.08277 -0.09072 -0.20112 -0.78172 33 3PX -0.00211 -0.00420 -0.00225 -0.00296 0.00387 34 3PY -0.00366 -0.00143 0.00567 -0.00262 0.00093 35 3PZ -0.00426 0.00588 -0.00032 -0.00297 -0.00282 36 4 H 1S -0.03660 -0.08231 0.21564 0.02161 -0.01230 37 2S -0.02964 -0.08277 0.21954 0.02200 -0.78173 38 3PX 0.00565 0.00142 -0.00206 0.00570 -0.00139 39 3PY -0.00137 0.00282 -0.00353 -0.00279 -0.00304 40 3PZ -0.00108 0.00666 0.00215 -0.00002 -0.00355 41 5 H 1S 0.16942 -0.08232 -0.12653 0.17595 -0.01230 42 2S 0.13718 -0.08277 -0.12882 0.17913 -0.78173 43 3PX -0.00077 0.00235 0.00546 0.00106 -0.00226 44 3PY 0.00315 -0.00414 0.00163 0.00427 0.00346 45 3PZ 0.00512 0.00563 -0.00123 0.00290 -0.00258 46 6 H 1S 0.13281 -0.08232 -0.08910 -0.19756 -0.01230 47 2S 0.10754 -0.08277 -0.09072 -0.20113 -0.78173 48 3PX -0.00211 0.00420 0.00225 0.00296 -0.00387 49 3PY -0.00366 0.00143 -0.00567 0.00262 -0.00093 50 3PZ -0.00426 -0.00588 0.00032 0.00297 0.00282 51 7 H 1S -0.16942 -0.08232 -0.12653 0.17594 -0.01230 52 2S -0.13718 -0.08277 -0.12882 0.17912 -0.78173 53 3PX -0.00077 -0.00235 -0.00546 -0.00106 0.00226 54 3PY 0.00315 0.00414 -0.00163 -0.00427 -0.00346 55 3PZ 0.00512 -0.00563 0.00123 -0.00290 0.00258 56 8 H 1S 0.03660 -0.08231 0.21564 0.02161 -0.01230 57 2S 0.02964 -0.08277 0.21954 0.02200 -0.78173 58 3PX 0.00565 -0.00142 0.00206 -0.00570 0.00139 59 3PY -0.00137 -0.00282 0.00353 0.00279 0.00304 60 3PZ -0.00108 -0.00666 -0.00215 0.00002 0.00355 11 12 13 14 15 V V V V V Eigenvalues -- 0.15617 0.16389 0.16389 0.19010 0.19010 1 1 C 1S -0.13182 0.00000 0.00000 0.00000 0.00000 2 2S 0.12589 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00071 0.12071 0.26525 -0.12417 0.24416 4 2PY 0.00455 -0.26275 0.11845 0.24189 0.12195 5 2PZ -0.03005 -0.03699 0.02419 0.03374 0.02423 6 3S 2.30252 -0.00003 -0.00004 0.00001 -0.00001 7 3PX -0.00578 0.31489 0.69207 -0.57179 1.12420 8 3PY -0.03729 -0.68554 0.30901 1.11380 0.56156 9 3PZ 0.24602 -0.09651 0.06310 0.15538 0.11157 10 4XX -0.01088 -0.00014 0.00576 -0.00113 0.01247 11 4YY -0.01104 0.00476 -0.00867 0.00349 -0.01056 12 4ZZ -0.01798 -0.00462 0.00291 -0.00236 -0.00192 13 4XY -0.00003 0.00659 -0.00341 -0.01431 0.00045 14 4XZ 0.00019 0.00999 0.01940 0.00279 -0.00940 15 4YZ 0.00124 -0.01858 0.00723 -0.00944 -0.00674 16 2 C 1S 0.13182 0.00000 0.00000 0.00000 0.00000 17 2S -0.12589 0.00000 0.00000 0.00000 0.00000 18 2PX 0.00071 0.12073 0.26525 0.12420 -0.24414 19 2PY 0.00455 -0.26274 0.11848 -0.24188 -0.12198 20 2PZ -0.03005 -0.03699 0.02419 -0.03374 -0.02423 21 3S -2.30252 0.00003 0.00004 0.00001 -0.00001 22 3PX -0.00578 0.31501 0.69202 0.57186 -1.12416 23 3PY -0.03729 -0.68549 0.30913 -1.11377 -0.56163 24 3PZ 0.24602 -0.09650 0.06312 -0.15537 -0.11158 25 4XX 0.01088 0.00013 -0.00576 -0.00114 0.01247 26 4YY 0.01104 -0.00476 0.00867 0.00349 -0.01056 27 4ZZ 0.01798 0.00462 -0.00291 -0.00236 -0.00192 28 4XY 0.00003 -0.00659 0.00341 -0.01431 0.00045 29 4XZ -0.00019 -0.00999 -0.01940 0.00279 -0.00940 30 4YZ -0.00124 0.01858 -0.00723 -0.00944 -0.00673 31 3 H 1S -0.01584 0.02726 0.08940 -0.01772 0.05020 32 2S -0.78952 0.34586 1.13432 -0.44573 1.26244 33 3PX 0.00413 0.00021 -0.00156 -0.00075 -0.00187 34 3PY 0.00007 -0.00448 0.00231 0.00980 0.00226 35 3PZ 0.00322 -0.00286 -0.00686 -0.00070 0.00643 36 4 H 1S -0.01584 0.06379 -0.06830 -0.03462 -0.04045 37 2S -0.78954 0.80944 -0.86666 -0.87044 -1.01723 38 3PX -0.00169 0.00395 0.00261 -0.00740 0.00583 39 3PY -0.00433 0.00036 -0.00321 0.00276 -0.00275 40 3PZ 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0.00001 0.00000 60 3PZ 0.00001 0.00003 0.00000 0.00000 0.00000 56 57 58 59 60 56 8 H 1S 0.21514 57 2S 0.11658 0.15913 58 3PX 0.00000 0.00000 0.00019 59 3PY 0.00000 0.00000 0.00000 0.00039 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00015 Gross orbital populations: 1 1 1 C 1S 1.99190 2 2S 0.68456 3 2PX 0.71083 4 2PY 0.71032 5 2PZ 0.68779 6 3S 0.61353 7 3PX 0.33082 8 3PY 0.32930 9 3PZ 0.26300 10 4XX -0.01011 11 4YY -0.00929 12 4ZZ -0.00675 13 4XY 0.00537 14 4XZ 0.00740 15 4YZ 0.00593 16 2 C 1S 1.99190 17 2S 0.68456 18 2PX 0.71083 19 2PY 0.71032 20 2PZ 0.68779 21 3S 0.61353 22 3PX 0.33082 23 3PY 0.32930 24 3PZ 0.26300 25 4XX -0.01011 26 4YY -0.00929 27 4ZZ -0.00675 28 4XY 0.00537 29 4XZ 0.00740 30 4YZ 0.00593 31 3 H 1S 0.53095 32 2S 0.35237 33 3PX 0.00638 34 3PY 0.00242 35 3PZ 0.00302 36 4 H 1S 0.53095 37 2S 0.35237 38 3PX 0.00304 39 3PY 0.00632 40 3PZ 0.00246 41 5 H 1S 0.53095 42 2S 0.35237 43 3PX 0.00399 44 3PY 0.00457 45 3PZ 0.00327 46 6 H 1S 0.53095 47 2S 0.35237 48 3PX 0.00638 49 3PY 0.00242 50 3PZ 0.00302 51 7 H 1S 0.53095 52 2S 0.35237 53 3PX 0.00399 54 3PY 0.00457 55 3PZ 0.00327 56 8 H 1S 0.53095 57 2S 0.35237 58 3PX 0.00304 59 3PY 0.00632 60 3PZ 0.00246 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.871340 0.374033 0.391241 0.391242 0.391241 -0.034834 2 C 0.374033 4.871340 -0.034833 -0.034833 -0.034832 0.391241 3 H 0.391241 -0.034833 0.608153 -0.033121 -0.033120 0.004860 4 H 0.391242 -0.034833 -0.033121 0.608153 -0.033119 -0.004024 5 H 0.391241 -0.034832 -0.033120 -0.033119 0.608155 -0.004025 6 H -0.034834 0.391241 0.004860 -0.004024 -0.004025 0.608154 7 H -0.034832 0.391241 -0.004024 -0.004024 0.004860 -0.033120 8 H -0.034833 0.391242 -0.004024 0.004860 -0.004024 -0.033121 7 8 1 C -0.034832 -0.034833 2 C 0.391241 0.391242 3 H -0.004024 -0.004024 4 H -0.004024 0.004860 5 H 0.004860 -0.004024 6 H -0.033120 -0.033121 7 H 0.608155 -0.033119 8 H -0.033119 0.608153 Mulliken charges: 1 1 C -0.314598 2 C -0.314598 3 H 0.104868 4 H 0.104866 5 H 0.104864 6 H 0.104868 7 H 0.104864 8 H 0.104866 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 APT charges: 1 1 C 0.106026 2 C 0.106026 3 H -0.035338 4 H -0.035347 5 H -0.035341 6 H -0.035338 7 H -0.035341 8 H -0.035347 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 Electronic spatial extent (au): = 109.5599 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.7256 YY= -14.7354 ZZ= -15.1664 XY= -0.0016 XZ= 0.0104 YZ= 0.0669 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1502 YY= 0.1404 ZZ= -0.2906 XY= -0.0016 XZ= 0.0104 YZ= 0.0669 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -28.9945 YYYY= -29.8920 ZZZZ= -90.9180 XXXY= -0.2982 XXXZ= 1.7526 YYYX= 0.3998 YYYZ= 3.8856 ZZZX= 0.7366 ZZZY= 5.0996 XXYY= -9.9250 XXZZ= -18.7943 YYZZ= -19.5009 XXYZ= 1.8584 YYXZ= -0.8064 ZZXY= -0.3567 N-N= 4.214192007119D+01 E-N=-2.681180766628D+02 KE= 7.898760040634D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.172587 15.880862 2 O -10.172374 15.886332 3 O -0.747763 1.325052 4 O -0.611923 1.291178 5 O -0.429459 0.905507 6 O -0.429459 0.905504 7 O -0.363255 1.217598 8 O -0.339117 1.040884 9 O -0.339116 1.040884 10 V 0.104997 0.889066 11 V 0.156172 1.166109 12 V 0.163891 0.899583 13 V 0.163892 0.899582 14 V 0.190099 0.847194 15 V 0.190101 0.847200 16 V 0.242244 1.309537 17 V 0.507876 1.580965 18 V 0.539543 1.556961 19 V 0.539547 1.556956 20 V 0.619179 1.832199 21 V 0.619182 1.832197 22 V 0.666408 2.687050 23 V 0.866358 2.428477 24 V 0.866360 2.428481 25 V 0.881743 2.573979 26 V 0.894841 2.356663 27 V 0.894843 2.356668 28 V 0.953618 2.670092 29 V 1.064871 1.888664 30 V 1.327817 2.338488 31 V 1.327820 2.338489 32 V 1.440751 2.305345 33 V 1.678534 2.628947 34 V 1.678536 2.628948 35 V 1.861523 3.185541 36 V 2.057489 2.841414 37 V 2.057935 2.841823 38 V 2.065223 3.182673 39 V 2.065227 3.182673 40 V 2.087468 3.185079 41 V 2.087469 3.185081 42 V 2.266411 3.073790 43 V 2.266413 3.073793 44 V 2.338442 3.594646 45 V 2.479765 3.425013 46 V 2.479767 3.425016 47 V 2.690258 3.544836 48 V 2.774565 3.895417 49 V 2.799480 3.777813 50 V 2.799481 3.777814 51 V 2.906260 3.945295 52 V 2.906264 3.945301 53 V 3.146555 4.796990 54 V 3.237380 4.921718 55 V 3.397017 4.970294 56 V 3.397018 4.970297 57 V 3.521388 5.151913 58 V 3.521392 5.151917 59 V 4.321210 9.968319 60 V 4.579779 10.077100 Total kinetic energy from orbitals= 7.898760040634D+01 Exact polarizability: 22.818 0.006 22.855 -0.038 -0.247 24.450 Approx polarizability: 29.606 -0.004 29.583 0.024 0.155 28.586 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Ethane Frequency Analysis Storage needed: 11124 in NPA, 14659 in NBO ( 805305968 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99950 -10.04533 2 C 1 S Val( 2S) 1.10953 -0.25256 3 C 1 S Ryd( 3S) 0.00035 1.22162 4 C 1 S Ryd( 4S) 0.00001 4.34273 5 C 1 px Val( 2p) 1.24220 -0.06943 6 C 1 px Ryd( 3p) 0.00095 0.62568 7 C 1 py Val( 2p) 1.23881 -0.06927 8 C 1 py Ryd( 3p) 0.00095 0.62399 9 C 1 pz Val( 2p) 1.09121 -0.06220 10 C 1 pz Ryd( 3p) 0.00068 0.55030 11 C 1 dxy Ryd( 3d) 0.00051 2.34036 12 C 1 dxz Ryd( 3d) 0.00063 2.25363 13 C 1 dyz Ryd( 3d) 0.00049 2.18562 14 C 1 dx2y2 Ryd( 3d) 0.00058 2.37590 15 C 1 dz2 Ryd( 3d) 0.00058 2.34756 16 C 2 S Cor( 1S) 1.99950 -10.04533 17 C 2 S Val( 2S) 1.10954 -0.25256 18 C 2 S Ryd( 3S) 0.00035 1.22162 19 C 2 S Ryd( 4S) 0.00001 4.34273 20 C 2 px Val( 2p) 1.24220 -0.06943 21 C 2 px Ryd( 3p) 0.00095 0.62568 22 C 2 py Val( 2p) 1.23881 -0.06927 23 C 2 py Ryd( 3p) 0.00095 0.62399 24 C 2 pz Val( 2p) 1.09121 -0.06220 25 C 2 pz Ryd( 3p) 0.00068 0.55030 26 C 2 dxy Ryd( 3d) 0.00051 2.34037 27 C 2 dxz Ryd( 3d) 0.00063 2.25362 28 C 2 dyz Ryd( 3d) 0.00049 2.18563 29 C 2 dx2y2 Ryd( 3d) 0.00058 2.37590 30 C 2 dz2 Ryd( 3d) 0.00058 2.34756 31 H 3 S Val( 1S) 0.76955 0.09322 32 H 3 S Ryd( 2S) 0.00093 0.65410 33 H 3 px Ryd( 2p) 0.00030 2.90455 34 H 3 py Ryd( 2p) 0.00009 2.32611 35 H 3 pz Ryd( 2p) 0.00013 2.41337 36 H 4 S Val( 1S) 0.76955 0.09322 37 H 4 S Ryd( 2S) 0.00093 0.65410 38 H 4 px Ryd( 2p) 0.00012 2.41643 39 H 4 py Ryd( 2p) 0.00030 2.89228 40 H 4 pz Ryd( 2p) 0.00010 2.33533 41 H 5 S Val( 1S) 0.76955 0.09321 42 H 5 S Ryd( 2S) 0.00093 0.65410 43 H 5 px Ryd( 2p) 0.00017 2.55404 44 H 5 py Ryd( 2p) 0.00020 2.64142 45 H 5 pz Ryd( 2p) 0.00014 2.44858 46 H 6 S Val( 1S) 0.76955 0.09321 47 H 6 S Ryd( 2S) 0.00093 0.65410 48 H 6 px Ryd( 2p) 0.00030 2.90456 49 H 6 py Ryd( 2p) 0.00009 2.32611 50 H 6 pz Ryd( 2p) 0.00013 2.41337 51 H 7 S Val( 1S) 0.76955 0.09321 52 H 7 S Ryd( 2S) 0.00093 0.65410 53 H 7 px Ryd( 2p) 0.00017 2.55402 54 H 7 py Ryd( 2p) 0.00020 2.64143 55 H 7 pz Ryd( 2p) 0.00014 2.44858 56 H 8 S Val( 1S) 0.76955 0.09322 57 H 8 S Ryd( 2S) 0.00093 0.65410 58 H 8 px Ryd( 2p) 0.00012 2.41644 59 H 8 py Ryd( 2p) 0.00030 2.89227 60 H 8 pz Ryd( 2p) 0.00010 2.33533 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.68698 1.99950 4.68176 0.00572 6.68698 C 2 -0.68698 1.99950 4.68176 0.00572 6.68698 H 3 0.22899 0.00000 0.76955 0.00145 0.77101 H 4 0.22899 0.00000 0.76955 0.00145 0.77101 H 5 0.22899 0.00000 0.76955 0.00145 0.77101 H 6 0.22899 0.00000 0.76955 0.00145 0.77101 H 7 0.22899 0.00000 0.76955 0.00145 0.77101 H 8 0.22899 0.00000 0.76955 0.00145 0.77101 ======================================================================= * Total * 0.00000 3.99900 13.98083 0.02017 18.00000 Natural Population -------------------------------------------------------- Core 3.99900 ( 99.9751% of 4) Valence 13.98083 ( 99.8631% of 14) Natural Minimal Basis 17.97983 ( 99.8880% of 18) Natural Rydberg Basis 0.02017 ( 0.1120% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.11)2p( 3.57) C 2 [core]2S( 1.11)2p( 3.57) H 3 1S( 0.77) H 4 1S( 0.77) H 5 1S( 0.77) H 6 1S( 0.77) H 7 1S( 0.77) H 8 1S( 0.77) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 17.94351 0.05649 2 7 0 0 0 0 0.04 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99900 ( 99.975% of 4) Valence Lewis 13.94450 ( 99.604% of 14) ================== ============================ Total Lewis 17.94351 ( 99.686% of 18) ----------------------------------------------------- Valence non-Lewis 0.04451 ( 0.247% of 18) Rydberg non-Lewis 0.01198 ( 0.067% of 18) ================== ============================ Total non-Lewis 0.05649 ( 0.314% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99735) BD ( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 28.12%)p 2.56( 71.84%)d 0.00( 0.04%) -0.0002 -0.5301 0.0142 -0.0010 0.0197 0.0003 0.1270 0.0017 -0.8377 -0.0110 -0.0001 0.0008 0.0051 0.0004 -0.0190 ( 50.00%) 0.7071* C 2 s( 28.12%)p 2.56( 71.84%)d 0.00( 0.04%) -0.0002 -0.5301 0.0142 -0.0010 -0.0197 -0.0003 -0.1270 -0.0017 0.8377 0.0110 -0.0001 0.0008 0.0051 0.0004 -0.0190 2. (1.99119) BD ( 1) C 1 - H 3 ( 61.56%) 0.7846* C 1 s( 23.97%)p 3.17( 75.98%)d 0.00( 0.05%) 0.0000 0.4895 0.0041 -0.0003 -0.8018 0.0077 -0.0568 0.0023 -0.3369 -0.0086 0.0022 0.0143 0.0010 0.0163 -0.0060 ( 38.44%) 0.6200* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0009 0.0190 0.0012 0.0088 3. (1.99119) BD ( 1) C 1 - H 4 ( 61.56%) 0.7846* C 1 s( 23.97%)p 3.17( 75.98%)d 0.00( 0.05%) 0.0000 0.4895 0.0041 -0.0003 0.3192 -0.0027 0.7903 -0.0056 -0.1821 -0.0100 0.0129 -0.0032 -0.0079 -0.0134 -0.0098 ( 38.44%) 0.6200* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0009 -0.0076 -0.0189 0.0051 4. (1.99119) BD ( 1) C 1 - H 5 ( 61.56%) 0.7846* C 1 s( 23.97%)p 3.17( 75.98%)d 0.00( 0.05%) 0.0000 0.4895 0.0041 -0.0003 0.5040 -0.0044 -0.5960 0.0073 -0.3879 -0.0081 -0.0153 -0.0103 0.0122 -0.0025 -0.0043 ( 38.44%) 0.6200* H 5 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0009 -0.0120 0.0140 0.0100 5. (1.99119) BD ( 1) C 2 - H 6 ( 61.56%) 0.7846* C 2 s( 23.97%)p 3.17( 75.98%)d 0.00( 0.05%) 0.0000 0.4895 0.0041 -0.0003 0.8018 -0.0077 0.0568 -0.0023 0.3369 0.0086 0.0022 0.0143 0.0010 0.0163 -0.0060 ( 38.44%) 0.6200* H 6 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0009 -0.0190 -0.0012 -0.0088 6. (1.99119) BD ( 1) C 2 - H 7 ( 61.56%) 0.7846* C 2 s( 23.97%)p 3.17( 75.98%)d 0.00( 0.05%) 0.0000 0.4895 0.0041 -0.0003 -0.5039 0.0044 0.5960 -0.0073 0.3879 0.0081 -0.0153 -0.0103 0.0122 -0.0025 -0.0043 ( 38.44%) 0.6200* H 7 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0009 0.0120 -0.0140 -0.0100 7. (1.99119) BD ( 1) C 2 - H 8 ( 61.56%) 0.7846* C 2 s( 23.97%)p 3.17( 75.98%)d 0.00( 0.05%) 0.0000 0.4895 0.0041 -0.0003 -0.3192 0.0027 -0.7903 0.0056 0.1821 0.0100 0.0129 -0.0032 -0.0079 -0.0134 -0.0098 ( 38.44%) 0.6200* H 8 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0009 0.0076 0.0189 -0.0051 8. (1.99950) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99950) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (0.00115) RY*( 1) C 1 s( 0.00%)p 1.00( 76.19%)d 0.31( 23.81%) 0.0000 0.0000 0.0000 0.0000 0.0184 0.8724 0.0000 0.0004 0.0004 0.0206 -0.0226 0.4749 -0.0180 0.1070 0.0170 11. (0.00115) RY*( 2) C 1 s( 0.00%)p 1.00( 76.19%)d 0.31( 23.81%) 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0035 0.0182 0.8628 0.0028 0.1307 -0.1284 -0.0202 0.4395 0.1177 0.1190 12. (0.00027) RY*( 3) C 1 s( 2.43%)p40.16( 97.41%)d 0.07( 0.16%) 0.0000 0.0071 -0.0814 0.1326 0.0005 -0.0229 0.0030 -0.1478 -0.0196 0.9754 0.0002 -0.0016 -0.0104 -0.0008 0.0390 13. (0.00008) RY*( 4) C 1 s( 95.18%)p 0.00( 0.25%)d 0.05( 4.57%) 14. (0.00000) RY*( 5) C 1 s( 97.21%)p 0.02( 2.35%)d 0.00( 0.44%) 15. (0.00000) RY*( 6) C 1 s( 0.00%)p 1.00( 2.19%)d44.62( 97.81%) 16. (0.00000) RY*( 7) C 1 s( 0.01%)p 1.00( 22.91%)d 3.36( 77.08%) 17. (0.00000) RY*( 8) C 1 s( 0.24%)p82.23( 19.58%)d99.99( 80.18%) 18. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00( 2.02%)d48.46( 97.98%) 19. (0.00000) RY*(10) C 1 s( 4.92%)p 0.23( 1.13%)d19.08( 93.95%) 20. (0.00115) RY*( 1) C 2 s( 0.00%)p 1.00( 76.19%)d 0.31( 23.81%) 0.0000 0.0000 0.0000 0.0000 0.0184 0.8724 0.0000 0.0004 0.0004 0.0206 0.0226 -0.4749 0.0180 -0.1070 -0.0170 21. (0.00115) RY*( 2) C 2 s( 0.00%)p 1.00( 76.19%)d 0.31( 23.81%) 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0035 0.0182 0.8628 0.0028 0.1307 0.1284 0.0202 -0.4395 -0.1177 -0.1190 22. (0.00027) RY*( 3) C 2 s( 2.43%)p40.16( 97.41%)d 0.07( 0.16%) 0.0000 0.0071 -0.0814 0.1326 -0.0005 0.0229 -0.0030 0.1478 0.0196 -0.9754 0.0002 -0.0016 -0.0104 -0.0008 0.0390 23. (0.00008) RY*( 4) C 2 s( 95.18%)p 0.00( 0.25%)d 0.05( 4.57%) 24. (0.00000) RY*( 5) C 2 s( 97.21%)p 0.02( 2.35%)d 0.00( 0.44%) 25. (0.00000) RY*( 6) C 2 s( 0.00%)p 1.00( 2.19%)d44.62( 97.81%) 26. (0.00000) RY*( 7) C 2 s( 0.01%)p 1.00( 22.91%)d 3.36( 77.08%) 27. (0.00000) RY*( 8) C 2 s( 0.24%)p82.23( 19.58%)d99.99( 80.18%) 28. (0.00000) RY*( 9) C 2 s( 0.00%)p 1.00( 2.02%)d48.46( 97.98%) 29. (0.00000) RY*(10) C 2 s( 4.92%)p 0.23( 1.13%)d19.08( 93.95%) 30. (0.00095) RY*( 1) H 3 s( 98.66%)p 0.01( 1.34%) -0.0011 0.9933 -0.0344 -0.0207 0.1087 31. (0.00009) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 32. (0.00007) RY*( 3) H 3 s( 1.33%)p74.17( 98.67%) 33. (0.00001) RY*( 4) H 3 s( 0.06%)p99.99( 99.94%) 34. (0.00095) RY*( 1) H 4 s( 98.66%)p 0.01( 1.34%) -0.0011 0.9933 0.0097 0.0126 0.1148 35. (0.00009) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 36. (0.00007) RY*( 3) H 4 s( 1.33%)p74.15( 98.67%) 37. (0.00001) RY*( 4) H 4 s( 0.06%)p99.99( 99.94%) 38. (0.00095) RY*( 1) H 5 s( 98.66%)p 0.01( 1.34%) -0.0011 0.9933 0.0169 -0.0419 0.1067 39. (0.00009) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 40. (0.00007) RY*( 3) H 5 s( 1.33%)p74.16( 98.67%) 41. (0.00001) RY*( 4) H 5 s( 0.06%)p99.99( 99.94%) 42. (0.00095) RY*( 1) H 6 s( 98.66%)p 0.01( 1.34%) -0.0011 0.9933 0.0344 0.0207 -0.1087 43. (0.00009) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 44. (0.00007) RY*( 3) H 6 s( 1.33%)p74.17( 98.67%) 45. (0.00001) RY*( 4) H 6 s( 0.06%)p99.99( 99.94%) 46. (0.00095) RY*( 1) H 7 s( 98.66%)p 0.01( 1.34%) -0.0011 0.9933 -0.0169 0.0419 -0.1067 47. (0.00009) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 48. (0.00007) RY*( 3) H 7 s( 1.33%)p74.16( 98.67%) 49. (0.00001) RY*( 4) H 7 s( 0.06%)p99.99( 99.94%) 50. (0.00095) RY*( 1) H 8 s( 98.66%)p 0.01( 1.34%) -0.0011 0.9933 -0.0097 -0.0126 -0.1148 51. (0.00009) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 52. (0.00007) RY*( 3) H 8 s( 1.33%)p74.15( 98.67%) 53. (0.00001) RY*( 4) H 8 s( 0.06%)p99.99( 99.94%) 54. (0.00152) BD*( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 28.12%)p 2.56( 71.84%)d 0.00( 0.04%) -0.0002 -0.5301 0.0142 -0.0010 0.0197 0.0003 0.1270 0.0017 -0.8377 -0.0110 -0.0001 0.0008 0.0051 0.0004 -0.0190 ( 50.00%) -0.7071* C 2 s( 28.12%)p 2.56( 71.84%)d 0.00( 0.04%) -0.0002 -0.5301 0.0142 -0.0010 -0.0197 -0.0003 -0.1270 -0.0017 0.8377 0.0110 -0.0001 0.0008 0.0051 0.0004 -0.0190 55. (0.00717) BD*( 1) C 1 - H 3 ( 38.44%) 0.6200* C 1 s( 23.97%)p 3.17( 75.98%)d 0.00( 0.05%) 0.0000 -0.4895 -0.0041 0.0003 0.8018 -0.0077 0.0568 -0.0023 0.3369 0.0086 -0.0022 -0.0143 -0.0010 -0.0163 0.0060 ( 61.56%) -0.7846* H 3 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0009 -0.0190 -0.0012 -0.0088 56. (0.00717) BD*( 1) C 1 - H 4 ( 38.44%) 0.6200* C 1 s( 23.97%)p 3.17( 75.98%)d 0.00( 0.05%) 0.0000 -0.4895 -0.0041 0.0003 -0.3192 0.0027 -0.7903 0.0056 0.1821 0.0100 -0.0129 0.0032 0.0079 0.0134 0.0098 ( 61.56%) -0.7846* H 4 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0009 0.0076 0.0189 -0.0051 57. (0.00717) BD*( 1) C 1 - H 5 ( 38.44%) 0.6200* C 1 s( 23.97%)p 3.17( 75.98%)d 0.00( 0.05%) 0.0000 -0.4895 -0.0041 0.0003 -0.5040 0.0044 0.5960 -0.0073 0.3879 0.0081 0.0153 0.0103 -0.0122 0.0025 0.0043 ( 61.56%) -0.7846* H 5 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0009 0.0120 -0.0140 -0.0100 58. (0.00717) BD*( 1) C 2 - H 6 ( 38.44%) 0.6200* C 2 s( 23.97%)p 3.17( 75.98%)d 0.00( 0.05%) 0.0000 -0.4895 -0.0041 0.0003 -0.8018 0.0077 -0.0568 0.0023 -0.3369 -0.0086 -0.0022 -0.0143 -0.0010 -0.0163 0.0060 ( 61.56%) -0.7846* H 6 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0009 0.0190 0.0012 0.0088 59. (0.00717) BD*( 1) C 2 - H 7 ( 38.44%) 0.6200* C 2 s( 23.97%)p 3.17( 75.98%)d 0.00( 0.05%) 0.0000 -0.4895 -0.0041 0.0003 0.5039 -0.0044 -0.5960 0.0073 -0.3879 -0.0081 0.0153 0.0103 -0.0122 0.0025 0.0043 ( 61.56%) -0.7846* H 7 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0009 -0.0120 0.0140 0.0100 60. (0.00717) BD*( 1) C 2 - H 8 ( 38.44%) 0.6200* C 2 s( 23.97%)p 3.17( 75.98%)d 0.00( 0.05%) 0.0000 -0.4895 -0.0041 0.0003 0.3192 -0.0027 0.7903 -0.0056 -0.1821 -0.0100 -0.0129 0.0032 0.0079 0.0134 0.0098 ( 61.56%) -0.7846* H 8 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0009 -0.0076 -0.0189 0.0051 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== None exceeding thresholds Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 2. BD ( 1) C 1 - H 3 / 20. RY*( 1) C 2 0.60 1.53 0.027 2. BD ( 1) C 1 - H 3 / 58. BD*( 1) C 2 - H 6 2.72 0.95 0.045 3. BD ( 1) C 1 - H 4 / 21. RY*( 2) C 2 0.52 1.53 0.025 3. BD ( 1) C 1 - H 4 / 60. BD*( 1) C 2 - H 8 2.72 0.95 0.045 4. BD ( 1) C 1 - H 5 / 59. BD*( 1) C 2 - H 7 2.72 0.95 0.045 5. BD ( 1) C 2 - H 6 / 10. RY*( 1) C 1 0.60 1.53 0.027 5. BD ( 1) C 2 - H 6 / 55. BD*( 1) C 1 - H 3 2.72 0.95 0.045 6. BD ( 1) C 2 - H 7 / 57. BD*( 1) C 1 - H 5 2.72 0.95 0.045 7. BD ( 1) C 2 - H 8 / 11. RY*( 2) C 1 0.52 1.53 0.025 7. BD ( 1) C 2 - H 8 / 56. BD*( 1) C 1 - H 4 2.72 0.95 0.045 8. CR ( 1) C 1 / 22. RY*( 3) C 2 1.25 10.66 0.103 9. CR ( 1) C 2 / 12. RY*( 3) C 1 1.25 10.66 0.103 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C2H6) 1. BD ( 1) C 1 - C 2 1.99735 -0.58348 2. BD ( 1) C 1 - H 3 1.99119 -0.48352 58(v),20(v) 3. BD ( 1) C 1 - H 4 1.99119 -0.48352 60(v),21(v) 4. BD ( 1) C 1 - H 5 1.99119 -0.48352 59(v) 5. BD ( 1) C 2 - H 6 1.99119 -0.48352 55(v),10(v) 6. BD ( 1) C 2 - H 7 1.99119 -0.48352 57(v) 7. BD ( 1) C 2 - H 8 1.99119 -0.48352 56(v),11(v) 8. CR ( 1) C 1 1.99950 -10.04513 22(v) 9. CR ( 1) C 2 1.99950 -10.04513 12(v) 10. RY*( 1) C 1 0.00115 1.04688 11. RY*( 2) C 1 0.00115 1.04685 12. RY*( 3) C 1 0.00027 0.61902 13. RY*( 4) C 1 0.00008 1.49825 14. RY*( 5) C 1 0.00000 4.03836 15. RY*( 6) C 1 0.00000 2.28656 16. RY*( 7) C 1 0.00000 1.87801 17. RY*( 8) C 1 0.00000 1.86366 18. RY*( 9) C 1 0.00000 2.28884 19. RY*( 10) C 1 0.00000 2.28172 20. RY*( 1) C 2 0.00115 1.04688 21. RY*( 2) C 2 0.00115 1.04685 22. RY*( 3) C 2 0.00027 0.61902 23. RY*( 4) C 2 0.00008 1.49825 24. RY*( 5) C 2 0.00000 4.03836 25. RY*( 6) C 2 0.00000 2.28656 26. RY*( 7) C 2 0.00000 1.87801 27. RY*( 8) C 2 0.00000 1.86366 28. RY*( 9) C 2 0.00000 2.28884 29. RY*( 10) C 2 0.00000 2.28172 30. RY*( 1) H 3 0.00095 0.67821 31. RY*( 2) H 3 0.00009 2.32407 32. RY*( 3) H 3 0.00007 2.27973 33. RY*( 4) H 3 0.00001 3.01142 34. RY*( 1) H 4 0.00095 0.67822 35. RY*( 2) H 4 0.00009 2.32407 36. RY*( 3) H 4 0.00007 2.27972 37. RY*( 4) H 4 0.00001 3.01142 38. RY*( 1) H 5 0.00095 0.67822 39. RY*( 2) H 5 0.00009 2.32407 40. RY*( 3) H 5 0.00007 2.27972 41. RY*( 4) H 5 0.00001 3.01141 42. RY*( 1) H 6 0.00095 0.67821 43. RY*( 2) H 6 0.00009 2.32407 44. RY*( 3) H 6 0.00007 2.27973 45. RY*( 4) H 6 0.00001 3.01142 46. RY*( 1) H 7 0.00095 0.67822 47. RY*( 2) H 7 0.00009 2.32407 48. RY*( 3) H 7 0.00007 2.27972 49. RY*( 4) H 7 0.00001 3.01142 50. RY*( 1) H 8 0.00095 0.67822 51. RY*( 2) H 8 0.00009 2.32407 52. RY*( 3) H 8 0.00007 2.27972 53. RY*( 4) H 8 0.00001 3.01142 54. BD*( 1) C 1 - C 2 0.00152 0.39962 55. BD*( 1) C 1 - H 3 0.00717 0.46729 56. BD*( 1) C 1 - H 4 0.00717 0.46729 57. BD*( 1) C 1 - H 5 0.00717 0.46729 58. BD*( 1) C 2 - H 6 0.00717 0.46729 59. BD*( 1) C 2 - H 7 0.00717 0.46729 60. BD*( 1) C 2 - H 8 0.00717 0.46729 ------------------------------- Total Lewis 17.94351 ( 99.6861%) Valence non-Lewis 0.04451 ( 0.2473%) Rydberg non-Lewis 0.01198 ( 0.0666%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -26.7609 -12.9742 -0.0007 -0.0005 -0.0001 24.3645 Low frequencies --- 313.8511 827.5327 828.3270 Diagonal vibrational polarizability: 0.4568105 0.4503536 0.1761787 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 313.8511 827.5327 828.3270 Red. masses -- 1.0078 1.0579 1.0580 Frc consts -- 0.0585 0.4268 0.4277 IR Inten -- 0.0000 4.6352 4.6391 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 0.00 0.00 0.00 -0.05 -0.01 2 6 0.00 0.00 0.00 0.05 0.00 0.00 0.00 -0.05 -0.01 3 1 -0.05 0.40 0.06 -0.17 -0.08 0.50 -0.02 0.22 0.00 4 1 0.38 -0.16 -0.02 -0.21 0.05 -0.22 -0.05 0.10 0.47 5 1 -0.32 -0.24 -0.04 -0.19 0.00 -0.29 0.03 0.24 -0.39 6 1 -0.05 0.40 0.06 -0.17 -0.08 0.50 -0.02 0.22 0.00 7 1 -0.32 -0.24 -0.04 -0.19 0.00 -0.29 0.03 0.24 -0.39 8 1 0.38 -0.16 -0.02 -0.21 0.05 -0.22 -0.05 0.10 0.47 4 5 6 A A A Frequencies -- 1006.8171 1226.4449 1226.8648 Red. masses -- 3.2387 1.4675 1.4679 Frc consts -- 1.9343 1.3005 1.3018 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.31 0.13 -0.07 -0.01 0.07 0.12 0.02 2 6 0.01 0.05 -0.31 -0.13 0.07 0.01 -0.07 -0.12 -0.02 3 1 -0.02 -0.06 0.36 -0.08 0.09 0.41 -0.02 -0.25 0.27 4 1 0.00 -0.04 0.36 -0.23 0.10 0.07 -0.04 0.03 -0.50 5 1 0.00 -0.06 0.36 -0.10 0.05 -0.46 -0.18 -0.19 0.16 6 1 0.02 0.06 -0.36 0.08 -0.09 -0.41 0.02 0.25 -0.27 7 1 0.00 0.06 -0.36 0.10 -0.05 0.46 0.18 0.19 -0.16 8 1 0.00 0.04 -0.36 0.23 -0.10 -0.07 0.04 -0.03 0.50 7 8 9 A A A Frequencies -- 1419.0599 1440.9617 1516.7889 Red. masses -- 1.1979 1.2584 1.0187 Frc consts -- 1.4212 1.5395 1.3809 IR Inten -- 0.1463 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.09 0.00 0.02 -0.11 -0.02 -0.01 0.00 2 6 0.00 -0.01 0.09 0.00 -0.02 0.11 0.02 0.01 0.00 3 1 0.17 0.07 -0.36 -0.18 -0.08 0.35 -0.13 0.01 0.29 4 1 -0.06 -0.10 -0.39 0.06 0.10 0.39 0.33 -0.19 -0.20 5 1 -0.09 0.19 -0.35 0.10 -0.19 0.34 0.33 0.32 -0.05 6 1 0.17 0.07 -0.36 0.18 0.08 -0.35 0.13 -0.01 -0.29 7 1 -0.09 0.19 -0.35 -0.10 0.19 -0.34 -0.33 -0.32 0.05 8 1 -0.06 -0.10 -0.39 -0.06 -0.10 -0.39 -0.33 0.19 0.20 10 11 12 A A A Frequencies -- 1517.0744 1521.5580 1521.8983 Red. masses -- 1.0186 1.0617 1.0616 Frc consts -- 1.3812 1.4482 1.4487 IR Inten -- 0.0000 6.8943 6.8927 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.00 0.04 0.03 0.01 0.03 -0.04 0.00 2 6 -0.01 0.02 0.00 0.04 0.03 0.01 0.03 -0.04 0.00 3 1 -0.05 0.48 0.03 0.14 -0.22 -0.22 0.01 0.46 -0.05 4 1 -0.31 0.06 -0.23 -0.19 0.16 0.22 -0.44 0.14 -0.10 5 1 0.20 -0.02 0.27 -0.41 -0.31 -0.06 0.06 -0.14 0.21 6 1 0.05 -0.48 -0.03 0.14 -0.22 -0.22 0.01 0.46 -0.05 7 1 -0.20 0.02 -0.27 -0.41 -0.31 -0.06 0.06 -0.14 0.21 8 1 0.31 -0.06 0.23 -0.19 0.16 0.22 -0.44 0.14 -0.10 13 14 15 A A A Frequencies -- 3043.3533 3044.5074 3098.5555 Red. masses -- 1.0369 1.0344 1.1019 Frc consts -- 5.6585 5.6491 6.2333 IR Inten -- 0.0000 57.7265 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.04 0.00 -0.01 0.03 -0.07 0.00 0.00 2 6 0.00 0.01 -0.04 0.00 -0.01 0.03 0.07 0.00 0.00 3 1 -0.38 -0.03 -0.16 -0.38 -0.03 -0.15 0.52 0.04 0.22 4 1 0.15 0.37 -0.08 0.15 0.37 -0.08 0.06 0.20 -0.04 5 1 0.24 -0.28 -0.18 0.24 -0.28 -0.18 0.20 -0.25 -0.16 6 1 0.38 0.03 0.16 -0.38 -0.03 -0.15 -0.52 -0.04 -0.22 7 1 -0.24 0.28 0.18 0.24 -0.28 -0.18 -0.20 0.25 0.16 8 1 -0.15 -0.37 0.08 0.15 0.37 -0.08 -0.06 -0.20 0.04 16 17 18 A A A Frequencies -- 3098.8618 3122.5318 3122.7381 Red. masses -- 1.1019 1.1030 1.1030 Frc consts -- 6.2342 6.3363 6.3371 IR Inten -- 0.0000 70.5594 70.5550 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 -0.01 0.07 0.00 0.00 0.00 0.07 0.01 2 6 0.00 0.06 0.01 0.07 0.00 0.00 0.00 0.07 0.01 3 1 0.08 -0.01 0.03 -0.52 -0.04 -0.23 -0.06 0.01 -0.02 4 1 0.20 0.48 -0.12 -0.07 -0.21 0.05 -0.20 -0.47 0.12 5 1 -0.27 0.30 0.20 -0.19 0.24 0.16 0.27 -0.31 -0.21 6 1 -0.08 0.01 -0.03 -0.52 -0.04 -0.23 -0.06 0.01 -0.02 7 1 0.27 -0.30 -0.20 -0.19 0.24 0.16 0.27 -0.31 -0.21 8 1 -0.20 -0.48 0.12 -0.07 -0.21 0.05 -0.20 -0.47 0.12 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Molecular mass: 30.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 22.45179 90.61995 90.61998 X -0.02325 0.00000 0.99973 Y -0.14982 0.98871 -0.00348 Z 0.98844 0.14987 0.02299 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.85777 0.95579 0.95579 Rotational constants (GHZ): 80.38296 19.91550 19.91549 Zero-point vibrational energy 196772.1 (Joules/Mol) 47.02966 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 451.56 1190.63 1191.78 1448.58 1764.58 (Kelvin) 1765.18 2041.71 2073.22 2182.32 2182.73 2189.18 2189.67 4378.70 4380.36 4458.12 4458.57 4492.62 4492.92 Zero-point correction= 0.074947 (Hartree/Particle) Thermal correction to Energy= 0.078421 Thermal correction to Enthalpy= 0.079365 Thermal correction to Gibbs Free Energy= 0.051837 Sum of electronic and zero-point Energies= -79.763795 Sum of electronic and thermal Energies= -79.760320 Sum of electronic and thermal Enthalpies= -79.759376 Sum of electronic and thermal Free Energies= -79.786904 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 49.210 10.038 57.938 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.134 Rotational 0.889 2.981 19.850 Vibrational 47.432 4.077 1.954 Vibration 1 0.702 1.647 1.342 Q Log10(Q) Ln(Q) Total Bot 0.143428D-23 -23.843366 -54.901380 Total V=0 0.426161D+11 10.629574 24.475498 Vib (Bot) 0.455808D-34 -34.341218 -79.073577 Vib (Bot) 1 0.601140D+00 -0.221025 -0.508928 Vib (V=0) 0.135432D+01 0.131722 0.303301 Vib (V=0) 1 0.128190D+01 0.107854 0.248344 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.647375D+07 6.811156 15.683266 Rotational 0.486067D+04 3.686696 8.488931 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000213335 0.000005304 -0.000000231 2 6 0.000213557 -0.000005182 0.000000571 3 1 -0.000011126 -0.000007460 0.000006639 4 1 0.000021332 0.000006825 0.000006059 5 1 0.000010657 -0.000007517 -0.000004997 6 1 0.000011065 0.000007376 -0.000007013 7 1 -0.000010694 0.000007551 0.000004810 8 1 -0.000021455 -0.000006897 -0.000005838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000213557 RMS 0.000062281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00376 0.03047 0.03054 0.06302 0.08556 Eigenvalues --- 0.08562 0.10868 0.10872 0.13965 0.13968 Eigenvalues --- 0.15382 0.26772 0.46523 0.68249 0.68256 Eigenvalues --- 0.76327 0.79562 0.79574 Angle between quadratic step and forces= 41.82 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 0.000000 -0.000002 -0.000004 -0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.44522 -0.00021 0.00000 -0.00037 -0.00037 -1.44559 Y1 0.00000 0.00001 0.00000 0.00004 0.00004 0.00004 Z1 0.00000 0.00000 0.00000 -0.00005 -0.00005 -0.00005 X2 1.44522 0.00021 0.00000 0.00037 0.00037 1.44559 Y2 0.00000 -0.00001 0.00000 -0.00004 -0.00004 -0.00004 Z2 0.00000 0.00000 0.00000 0.00005 0.00005 0.00005 X3 -2.19998 -0.00001 0.00000 -0.00027 -0.00026 -2.20024 Y3 0.53861 -0.00001 0.00000 0.00001 0.00002 0.53863 Z3 -1.85008 0.00001 0.00000 -0.00007 -0.00008 -1.85016 X4 -2.19996 0.00002 0.00000 -0.00004 -0.00005 -2.20001 Y4 -1.87153 0.00001 0.00000 -0.00002 -0.00001 -1.87154 Z4 0.45859 0.00001 0.00000 0.00001 0.00000 0.45859 X5 -2.19998 0.00001 0.00000 -0.00013 -0.00013 -2.20010 Y5 1.33291 -0.00001 0.00000 0.00006 0.00007 1.33298 Z5 1.39150 0.00000 0.00000 -0.00001 -0.00002 1.39147 X6 2.19998 0.00001 0.00000 0.00028 0.00027 2.20024 Y6 -0.53857 0.00001 0.00000 -0.00005 -0.00006 -0.53863 Z6 1.85009 -0.00001 0.00000 0.00006 0.00007 1.85016 X7 2.19998 -0.00001 0.00000 0.00012 0.00012 2.20010 Y7 -1.33294 0.00001 0.00000 -0.00002 -0.00003 -1.33298 Z7 -1.39146 0.00000 0.00000 -0.00002 -0.00001 -1.39147 X8 2.19996 -0.00002 0.00000 0.00004 0.00004 2.20001 Y8 1.87152 -0.00001 0.00000 0.00003 0.00002 1.87154 Z8 -0.45863 -0.00001 0.00000 0.00003 0.00004 -0.45859 Item Value Threshold Converged? Maximum Force 0.000214 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.000372 0.001800 YES RMS Displacement 0.000142 0.001200 YES Predicted change in Energy=-7.856819D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-109|Freq|RB3LYP|6-31G(d,p)|C2H6|RF116|23-Ma y-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity||Et hane Frequency Analysis||0,1|C,-0.764775,-0.000001,0.|C,0.764775,0.000 001,0.|H,-1.164179,0.285021,-0.97902|H,-1.16417,-0.990371,0.242674|H,- 1.164178,0.705345,0.736348|H,1.164178,-0.284997,0.979028|H,1.164179,-0 .705363,-0.73633|H,1.164171,0.990365,-0.242698||Version=EM64W-G09RevD. 01|State=1-A|HF=-79.8387413|RMSD=7.354e-010|RMSF=6.228e-005|ZeroPoint= 0.0749465|Thermal=0.078421|Dipole=-0.0000001,0.,0.|DipoleDeriv=0.08735 97,-0.0000491,0.000076,0.0000197,0.1153322,0.000008,-0.0000091,-0.0000 109,0.1153857,0.0873601,-0.0000489,0.0000758,0.0000198,0.1153326,0.000 0063,-0.000009,-0.0000094,0.1153859,-0.0291331,0.0194473,-0.0667664,0. 026375,0.045422,0.0533471,-0.0906127,0.0533575,-0.1223038,-0.0291098,- 0.0674835,0.0165098,-0.0916958,-0.1265765,0.0459332,0.0224579,0.045949 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||0.00021334,-0.00000530,0.00000023,-0.00021356,0.00000518,-0.00000057 ,0.00001113,0.00000746,-0.00000664,-0.00002133,-0.00000683,-0.00000606 ,-0.00001066,0.00000752,0.00000500,-0.00001107,-0.00000738,0.00000701, 0.00001069,-0.00000755,-0.00000481,0.00002146,0.00000690,0.00000584||| @ EXPERIMENTALISTS THINK SILICON IS REALLY FUN TO USE ITS PLACE IN NOVEL COMPOUNDS IS CERTAIN TO AMUSE THEY SIT ALL DAY IN LABORATORIES MAKING ALL THIS SLUDGE "LOADED WITH THE SILICON THEY SAY", TO ME IT LOOKS LIKE FUDGE. FOR HAPPY THOUGH THEY BE WITH CRUD, I'D LIKE TO KNOW A LITTLE ABOUT THE PI BONDS ON THE EDGE AND SIGMAS IN THE MIDDLE. SO LETS DERIVE A WAVEFUNCTION.....6-31G* USE AN OPTIMAL GEOMETRY AND SEE WHERE ELECTRONS ARE. BUT WHAT OF CORRELATION? ASKS THE WIRY LITTLE SKEPTIC. WE'LL THROW IN PERTURBATION AS AN ELECTRON ANTISEPTIC. AND WHEN THE PROGRAM GIVES US ANSWERS IN THEM WE CAN TRUST SINCE NOBODY CAN MAKE THE STUFF, WE HAVE NO CHOICE, WE MUST. SO THEORY GUYS HAVE GOT IT MADE, IN ROOMS FREE OF POLLUTION. INSTEAD OF PROBLEMS WITH THE REFLUX, THEY HAVE ONLY SOLUTIONS. AND WHEN THE FEDS ANNOUNCE THE LIST OF CARCINOGENIC TERRORS, THE THEORISTS SIT SAFELY AT THEIR TERMINALS FIXING ERRORS. IN OTHER WORDS, EXPERIMENTALISTS WILL LIKELY DIE OF CANCER FROM WORKING HARD YET FRUITLESSLY...TILL THEORY GIVES THE ANSWER. -- THOMAS A. HOLME, 1983 Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed May 23 15:15:14 2018.